data_5RW
# 
_chem_comp.id                                    5RW 
_chem_comp.name                                  "2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 F N5 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-18 
_chem_comp.pdbx_modified_date                    2016-04-29 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        291.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5RW 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5ETM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
5RW C1  C1  C 0 1 Y N N -0.103 -2.349  0.842  -3.835 -0.371 1.196  C1  5RW 1  
5RW C2  C2  C 0 1 Y N N 1.195  -4.267  0.417  -3.835 -0.358 -1.199 C2  5RW 2  
5RW C3  C3  C 0 1 Y N N 1.027  -1.570  0.984  -5.212 -0.245 1.198  C3  5RW 3  
5RW C4  C4  C 0 1 Y N N 2.332  -3.483  0.544  -5.213 -0.243 -1.200 C4  5RW 4  
5RW C5  C5  C 0 1 Y N N -0.059 -3.692  0.568  -3.148 -0.428 -0.002 C5  5RW 5  
5RW C6  C6  C 0 1 Y N N 2.255  -2.150  0.832  -5.902 -0.181 -0.001 C6  5RW 6  
5RW C7  C7  C 0 1 Y N N -0.167 -8.343  2.353  3.020  0.750  -0.003 C7  5RW 7  
5RW C8  C8  C 0 1 Y N N 0.392  -7.486  3.283  2.616  -0.590 -0.002 C8  5RW 8  
5RW C9  C9  C 0 1 Y N N -1.268 -6.516  2.180  0.814  0.630  0.004  C9  5RW 9  
5RW C10 C10 C 0 1 N N N 0.333  -9.662  2.196  4.387  1.050  -0.002 C10 5RW 10 
5RW C11 C11 C 0 1 N N N 1.910  -8.859  4.024  4.832  -1.262 -0.000 C11 5RW 11 
5RW C12 C12 C 0 1 N N N -1.326 -4.547  0.365  -1.647 -0.566 -0.003 C12 5RW 12 
5RW N13 N1  N 0 1 Y N N -1.219 -7.731  1.688  1.856  1.508  0.002  N13 5RW 13 
5RW N14 N2  N 0 1 N N N 1.443  -7.666  4.162  3.553  -1.559 -0.001 N14 5RW 14 
5RW N15 N3  N 0 1 Y N N -0.317 -6.326  3.155  1.274  -0.602 -0.002 N15 5RW 15 
5RW N16 N4  N 0 1 N N N 1.433  -9.795  3.109  5.272  0.028  -0.000 N16 5RW 16 
5RW N17 N5  N 0 1 N N N 2.975  -9.266  4.799  5.753  -2.280 0.001  N17 5RW 17 
5RW O18 O1  O 0 1 N N N -0.086 -10.539 1.397  4.772  2.209  -0.002 O18 5RW 18 
5RW F19 F1  F 0 1 N N N 3.355  -1.385  0.978  -7.248 -0.069 0.000  F19 5RW 19 
5RW S20 S1  S 0 1 N N N -2.395 -5.263  1.667  -0.890 1.078  0.007  S20 5RW 20 
5RW H1  H1  H 0 1 N N N -1.069 -1.878  0.952  -3.297 -0.422 2.131  H1  5RW 21 
5RW H2  H2  H 0 1 N N N 1.285  -5.321  0.201  -3.297 -0.407 -2.134 H2  5RW 22 
5RW H3  H3  H 0 1 N N N 0.942  -0.518  1.212  -5.748 -0.197 2.134  H3  5RW 23 
5RW H4  H4  H 0 1 N N N 3.303  -3.938  0.412  -5.750 -0.189 -2.135 H4  5RW 24 
5RW H5  H5  H 0 1 N N N -1.998 -3.919  -0.239 -1.332 -1.116 0.884  H5  5RW 25 
5RW H6  H6  H 0 1 N N N -0.993 -5.408  -0.233 -1.332 -1.106 -0.896 H6  5RW 26 
5RW H7  H7  H 0 1 N N N -1.811 -8.129  0.987  1.797  2.476  0.005  H7  5RW 27 
5RW H9  H9  H 0 1 N N N 1.918  -10.669 3.085  6.224  0.214  0.000  H9  5RW 28 
5RW H10 H10 H 0 1 N N N 3.380  -8.637  5.463  5.455  -3.204 0.002  H10 5RW 29 
5RW H11 H11 H 0 1 N N N 3.343  -10.190 4.698  6.701  -2.077 0.002  H11 5RW 30 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
5RW C12 C5  SING N N 1  
5RW C12 S20 SING N N 2  
5RW C2  C4  DOUB Y N 3  
5RW C2  C5  SING Y N 4  
5RW C4  C6  SING Y N 5  
5RW C5  C1  DOUB Y N 6  
5RW C6  F19 SING N N 7  
5RW C6  C3  DOUB Y N 8  
5RW C1  C3  SING Y N 9  
5RW O18 C10 DOUB N N 10 
5RW S20 C9  SING N N 11 
5RW N13 C9  SING Y N 12 
5RW N13 C7  SING Y N 13 
5RW C9  N15 DOUB Y N 14 
5RW C10 C7  SING N N 15 
5RW C10 N16 SING N N 16 
5RW C7  C8  DOUB Y N 17 
5RW N16 C11 SING N N 18 
5RW N15 C8  SING Y N 19 
5RW C8  N14 SING N N 20 
5RW C11 N14 DOUB N N 21 
5RW C11 N17 SING N N 22 
5RW C1  H1  SING N N 23 
5RW C2  H2  SING N N 24 
5RW C3  H3  SING N N 25 
5RW C4  H4  SING N N 26 
5RW C12 H5  SING N N 27 
5RW C12 H6  SING N N 28 
5RW N13 H7  SING N N 29 
5RW N16 H9  SING N N 30 
5RW N17 H10 SING N N 31 
5RW N17 H11 SING N N 32 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
5RW InChI            InChI                1.03  "InChI=1S/C12H10FN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)" 
5RW InChIKey         InChI                1.03  IPIQHVUANDTQPN-UHFFFAOYSA-N                                                                                        
5RW SMILES_CANONICAL CACTVS               3.385 "NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3"                                                                            
5RW SMILES           CACTVS               3.385 "NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3"                                                                            
5RW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CSc2[nH]c3c(n2)N=C(NC3=O)N)F"                                                                            
5RW SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1CSc2[nH]c3c(n2)N=C(NC3=O)N)F"                                                                            
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
5RW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5RW "Create component" 2015-11-18 RCSB 
5RW "Initial release"  2016-05-04 RCSB 
# 
